MassBank Record: EQ306704



 Amiodarone; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ306704
RECORD_TITLE: Amiodarone; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3067

CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-bis(iodanyl)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C25H29I2NO3 CH$EXACT_MASS: 645.02369 CH$SMILES: Ic1cc(cc(I)c1OCCN(CC)CC)C(=O)c2c3ccccc3oc2CCCC CH$IUPAC: InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 CH$LINK: CAS 1951-25-3 CH$LINK: CHEBI 2663 CH$LINK: KEGG C06823 CH$LINK: PUBCHEM CID:2157 CH$LINK: INCHIKEY IYIKLHRQXLHMJQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2072
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 646.0309 MS$FOCUSED_ION: PRECURSOR_M/Z 646.031 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udi-0791000000-77d5d18989052c45b006 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 100.1121 C6H14N+ 1 100.1121 0.14 115.054 C9H7+ 1 115.0542 -2.14 128.0623 C10H8+ 1 128.0621 1.7 131.0492 C9H7O+ 1 131.0491 0.52 159.044 C10H7O2+ 1 159.0441 -0.35 165.0694 C13H9+ 1 165.0699 -2.95 171.0439 C11H7O2+ 1 171.0441 -0.68 183.0805 C13H11O+ 1 183.0804 0.54 192.0568 C14H8O+ 1 192.057 -0.87 193.0649 C14H9O+ 1 193.0648 0.36 201.0909 C13H13O2+ 1 201.091 -0.33 205.065 C15H9O+ 1 205.0648 0.77 206.0725 C15H10O+ 1 206.0726 -0.42 217.9222 C6H3IO+ 1 217.9223 -0.29 218.0729 C16H10O+ 1 218.0726 1.3 219.0803 C16H11O+ 1 219.0804 -0.6 220.0519 C15H8O2+ 1 220.0519 0.18 221.0596 C15H9O2+ 1 221.0597 -0.34 231.0808 C17H11O+ 1 231.0804 1.38 233.0598 C16H9O2+ 1 233.0597 0.27 234.0674 C16H10O2+ 1 234.0675 -0.43 235.0753 C16H11O2+ 1 235.0754 -0.07 243.0806 C18H11O+ 1 243.0804 0.53 247.075 C17H11O2+ 1 247.0754 -1.36 248.0831 C17H12O2+ 1 248.0832 -0.41 249.0545 C16H9O3+ 1 249.0546 -0.48 249.0909 C17H13O2+ 1 249.091 -0.51 259.0754 C18H11O2+ 1 259.0754 0.09 263.0708 C17H11O3+ 1 263.0703 2.05 272.9404 C9H6IO2+ 1 272.9407 -0.93 275.07 C18H11O3+ 1 275.0703 -0.8 276.0779 C18H12O3+ 1 276.0781 -0.74 289.0857 C19H13O3+ 1 289.0859 -0.9 290.0939 C19H14O3+ 1 290.0937 0.5 333.9482 C14H7IO2+ 1 333.9485 -0.92 346.9566 C15H8IO2+ 1 346.9564 0.82 347.9637 C15H9IO2+ 1 347.9642 -1.26 358.9565 C16H8IO2+ 1 358.9564 0.49 372.8209 C7H3I2O2+ 1 372.8217 -2.1 460.853 C14H7I2O2+ 1 460.853 0.02 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 100.1121 5970669.6 999 115.054 99383.9 16 128.0623 97090.7 16 131.0492 1355050.5 226 157.0645 137346.6662 22 159.044 3835043.9 641 165.0694 157386.1 26 171.0439 494487.3 82 183.0805 101504.6 16 192.0568 591416.6 98 193.0649 220732 36 201.0909 2605405.3 435 205.065 641313.3 107 206.0725 187125.2 31 217.9222 126302.7 21 218.0729 123781.3 20 219.0803 160140 26 220.0519 384386.6 64 221.0596 1563609 261 231.0808 201801.5 33 233.0598 774261.3 129 234.0674 768177.6 128 235.0753 472996.4 79 243.0806 116285.5 19 245.9531 134096.2999 22 247.075 1230708.1 205 248.0831 912124.5 152 249.0545 453199.5 75 249.0909 121551.9 20 259.0754 185415.1 31 261.0907 119819.8535 20 262.0995 110533.8737 18 263.0708 131266.3 21 272.9404 316193.4 52 275.07 1662103.7 278 276.0779 1288038.8 215 289.0857 189357.4 31 290.0939 446882.3 74 333.9482 225938.6 37 346.9566 796006 133 347.9637 189361.1 31 358.9565 209256.7 35 372.8209 655747.2 109 460.853 374154.2 62 //